N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide

C24H27F2N5O3S — CID 118866783

About N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide

N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide (PubChem CID 118866783) has the molecular formula C24H27F2N5O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide
• PubChem CID: 118866783
• Molecular Formula: C24H27F2N5O3S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide
• SMILES: COC[C@]12C[C@H]1[C@](C)(c1cc(NC(=O)c3cnc(OCC4CCC4)cn3)cc(F)c1F)N=C(N)S2
• InChI: InChI=1S/C24H27F2N5O3S/c1-23(18-8-24(18,12-33-2)35-22(27)31-23)15-6-14(7-16(25)20(15)26)30-21(32)17-9-29-19(10-28-17)34-11-13-4-3-5-13/h6-7,9-10,13,18H,3-5,8,11-12H2,1-2H3,(H2,27,31)(H,30,32)/t18-,23-,24+/m0/s1
• InChIKey: AZSIDVKSWAWKLB-GKVQRAMASA-N
• XLogP: 3.87
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide (CID 118866783) is N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide is COC[C@]12C[C@H]1[C@](C)(c1cc(NC(=O)c3cnc(OCC4CCC4)cn3)cc(F)c1F)N=C(N)S2.

What is the InChIKey of N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide?

The InChIKey is AZSIDVKSWAWKLB-GKVQRAMASA-N. The full InChI is InChI=1S/C24H27F2N5O3S/c1-23(18-8-24(18,12-33-2)35-22(27)31-23)15-6-14(7-16(25)20(15)26)30-21(32)17-9-29-19(10-28-17)34-11-13-4-3-5-13/h6-7,9-10,13,18H,3-5,8,11-12H2,1-2H3,(H2,27,31)(H,30,32)/t18-,23-,24+/m0/s1.

What are the key properties of N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide?

N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 118866783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).